Prediction of the Active Layer Nanomorphology in Polymer Solar Cells Using Molecular Dynamics Simulation

• Author / Creator

  Ashrafi Khajeh, Ali Reza

• The most important factor that determines the efficiency of bulk heterojunction polymer solar cells (PSC) is the active layer structure. Continuous domains of acceptor and donor material with thicknesses in the order of 10–30 nm must be formed to yield the highest efficiency in solar cells. Diblock copolymers are promising candidates for active layer material due to their tendency to self-segregate into such domains. Structure of diblock copolymers depends on three factors: Flory-Huggins interaction parameter (χ), total degree of polymerization (N) and volume fraction of the blocks (φ¬i¬) in the block copolymer. The total degree of polymerization and volume fraction of blocks can be easily controlled while synthesizing the copolymer and hence χ parameter is the key to predicting the nanomorphology of diblock copolymers.
  In the current thesis, a molecular dynamics (MD) simulation method is reported to calculate χ parameter for two different copolymers at different temperatures. χ parameter depicts a linear correlation with the reciprocal temperature which is consistent with the results reported in the literature. Moreover, the predicted nanomorphology for these systems is in good agreement with AFM results reported in the literature.

• Subjects / Keywords

  • Diblock Copolymer
  • Materials Studio
  • Polymer Solar Cell
  • Molecular dynamics simulations

• Graduation date

  Fall 2012

• Type of Item

  Thesis

• Degree

  Master of Science

• DOI

  https://doi.org/10.7939/R3F366

• License

  This thesis is made available by the University of Alberta Libraries with permission of the copyright owner solely for non-commercial purposes. This thesis, or any portion thereof, may not otherwise be copied or reproduced without the written consent of the copyright owner, except to the extent permitted by Canadian copyright law.